2-[(4-methoxyphenyl)methylamino]-1-methyl-6-oxo-4-thiophen-2-ylpyrimidine-5-carbonitrile

C18H16N4O2S — CID 2727385

IUPAC2-[(4-methoxyphenyl)methylamino]-1-methyl-6-oxo-4-thiophen-2-ylpyrimidine-5-carbonitrile
SMILESCOc1ccc(CNc2nc(-c3cccs3)c(C#N)c(=O)n2C)cc1
InChIInChI=1S/C18H16N4O2S/c1-22-17(23)14(10-19)16(15-4-3-9-25-15)21-18(22)20-11-12-5-7-13(24-2)8-6-12/h3-9H,11H2,1-2H3,(H,20,21)
InChIKeyWJVNEYVQHMBYCX-UHFFFAOYSA-N
MW352.42 g/mol
LogP3.00
Rot. Bonds5

About 2-[(4-methoxyphenyl)methylamino]-1-methyl-6-oxo-4-thiophen-2-ylpyrimidine-5-carbonitrile

2-[(4-methoxyphenyl)methylamino]-1-methyl-6-oxo-4-thiophen-2-ylpyrimidine-5-carbonitrile (PubChem CID 2727385) has the molecular formula C18H16N4O2S and a molecular weight of 352.42 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methylamino]-1-methyl-6-oxo-4-thiophen-2-ylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methylamino]-1-methyl-6-oxo-4-thiophen-2-ylpyrimidine-5-carbonitrile
PubChem CID2727385
Molecular FormulaC18H16N4O2S
Molecular Weight352.42 g/mol
Exact Mass352.10
IUPAC Name2-[(4-methoxyphenyl)methylamino]-1-methyl-6-oxo-4-thiophen-2-ylpyrimidine-5-carbonitrile
SMILESCOc1ccc(CNc2nc(-c3cccs3)c(C#N)c(=O)n2C)cc1
InChIInChI=1S/C18H16N4O2S/c1-22-17(23)14(10-19)16(15-4-3-9-25-15)21-18(22)20-11-12-5-7-13(24-2)8-6-12/h3-9H,11H2,1-2H3,(H,20,21)
InChIKeyWJVNEYVQHMBYCX-UHFFFAOYSA-N
XLogP3.00
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

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Related Compounds

4-(4-methoxyphenyl)-2-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1-methyl-6-oxopyrimidine-5-carbonitrile
CID 10668060
9-methyl-4-oxo-2-thiophen-2-ylpyrido[1,2-a]pyrimidine-3-carbonitrile
CID 132511398
5-(aminomethyl)-2-hydrazinyl-3-methyl-6-thiophen-2-ylpyrimidin-4-one
CID 170875448
2-[(3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 1041832
1,6-dimethyl-2-oxo-4-thiophen-2-ylpyridine-3-carbonitrile
CID 82081814
1-benzyl-N-[(4-methoxyphenyl)methyl]-3-thiophen-2-ylpyrazole-4-carboxamide
CID 9208106
6-[(4-methoxyphenyl)methylamino]-1,4-dimethyl-2-oxo-5-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile
CID 18831389
4-[4-(3-cyano-2-methoxy-6-thiophen-2-yl-4-pyridinyl)phenyl]-2-methoxy-6-thiophen-2-ylpyridine-3-carbonitrile
CID 14950544
4-(furan-2-yl)-2-hydrazinyl-1-methyl-6-oxopyrimidine-5-carbonitrile
CID 45028806
7-[(4-methoxyphenyl)methylamino]-2-thiophen-2-yl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
CID 91888542
3-[(4-methoxyphenyl)methylamino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 53369414
5-[(4-methoxyphenyl)methylamino]benzene-1,3-dicarbonitrile
CID 174921952

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methylamino]-1-methyl-6-oxo-4-thiophen-2-ylpyrimidine-5-carbonitrile?
The IUPAC name of 2-[(4-methoxyphenyl)methylamino]-1-methyl-6-oxo-4-thiophen-2-ylpyrimidine-5-carbonitrile (CID 2727385) is 2-[(4-methoxyphenyl)methylamino]-1-methyl-6-oxo-4-thiophen-2-ylpyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[(4-methoxyphenyl)methylamino]-1-methyl-6-oxo-4-thiophen-2-ylpyrimidine-5-carbonitrile?
The canonical SMILES for 2-[(4-methoxyphenyl)methylamino]-1-methyl-6-oxo-4-thiophen-2-ylpyrimidine-5-carbonitrile is COc1ccc(CNc2nc(-c3cccs3)c(C#N)c(=O)n2C)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methylamino]-1-methyl-6-oxo-4-thiophen-2-ylpyrimidine-5-carbonitrile?
The InChIKey is WJVNEYVQHMBYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2S/c1-22-17(23)14(10-19)16(15-4-3-9-25-15)21-18(22)20-11-12-5-7-13(24-2)8-6-12/h3-9H,11H2,1-2H3,(H,20,21).
What are the key properties of 2-[(4-methoxyphenyl)methylamino]-1-methyl-6-oxo-4-thiophen-2-ylpyrimidine-5-carbonitrile?
2-[(4-methoxyphenyl)methylamino]-1-methyl-6-oxo-4-thiophen-2-ylpyrimidine-5-carbonitrile has a molecular weight of 352.42 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methylamino]-1-methyl-6-oxo-4-thiophen-2-ylpyrimidine-5-carbonitrile is sourced from PubChem (CID 2727385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).